5-(methoxymethyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}furan-2-carboxamide

• ChemBase ID: 445268
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c1(C(=O)N(Cc2cn(nc2)C(C)C)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C15H21N3O3/c1-11(2)18-9-12(7-16-18)8-17(3)15(19)14-6-5-13(21-14)10-20-4/h5-7,9,11H,8,10H2,1-4H3
• InChIKey: RVTCMUWGXBXDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-[(1-isopropylpyrazol-4-yl)methyl]-5-(methoxymethyl)-N-methylfuran-2-carboxamide
• Synonyms: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-5-(methoxymethyl)-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0529085
• LogD (pH = 7.4): 1.052978
• Log P: 1.0529789
• Molar Refractivity: 91.4487 cm^3
• Polarizability: 29.967348 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.75
• LOG S: -1.97
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6